Ab Initio Theoretical Study of Substituted Dioxanes: Trans-3,6-Dimethoxy-1,2-Dioxane
Science Direct Working Paper No S1574-0331(04)70224-6
12 Pages Posted: 23 May 2017 Last revised: 9 Dec 2017
Date Written: March 2002
An study of the -3,6-dimethoxy-1,2-dioxane molecule is performed with the purpose to analyze different conformational features. The energetic stability of the different isomers is discussed in terms of several electronic factors. Results are compared with previous semiempirical studies and they are discussed in a comparative fashion. Final results show that studies allow one to overcome some drawbacks derived from th semiempirical techniques.
Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0203003
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